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PUBCHEM-ZINC01995314

 MMsINC code: MMs02838527
Type: Neutral
Formula: C16H27NO4S
SMILES:   S(C(=O)C(C)(C)C)CC(C(=O)N(CC(O)=O)C1CCCC1)C
InChI:   InChI=1/C16H27NO4S/c1-11(10-22-15(21)16(2,3)4)14(20)17(9-13(18)19)12-7-5-6-8-12/h11-12H,5-10H2,1-4H3,(H,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=72.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.461 g/mol  logS: -2.68443  SlogP: 2.7842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796972  Sterimol/B1: 1.969  Sterimol/B2: 4.36639  Sterimol/B3: 4.63068
  Sterimol/B4: 5.31375  Sterimol/L: 16.1483 
 
 Surface and Volume Properties
  Accessible surface: 576.264  Positive charged surface: 382.046  Negative charged surface: 194.218  Volume: 322.375
  Hydrophobic surface: 364.462  Hydrophilic surface: 211.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02838528
PUBCHEM-ZINC01995314